Theory of composite-band Wannier states and order-N electronic-structure calculations

Details Theory of composite-band Wannier states and order-N electronic-structure calculations Theory of composite-band Wannier states and order-N electronic-structure calculations

1999-10-26

arxiv.org/abs/cond-mat/9910424v4

J. Phys. Soc. Jpn, vol. 69, No.12, pp3773-3776 (2000)

Physics

Condensed Matter

Materials Science

4 pages, 2 figures. (reposted at Aug. 2000 with major changes)

Scientific paper

10.1143/JPSJ.69.3773

From the order-N electronic-structure formulation, a Hamiltonian is derived, of which lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps the locality of the Wannier state to that of a virtual impurity state and to a perturbation from a bonding orbital. These theories are demonstrated in the diamond-structure solids, where the Wannier states are constructed by a practical order-N algorithm with the Hamiltonian. The results give a prototypical picture of the Wannier states in covalent-bonded systems.

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